51900005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 17 18 18 21 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 29 30 30 31 31 32 16 19 20 23 20 22 26 21 26 29 32 28 19 21 43 25 28 55 12 13 17 33 14 34 35 16 36 37 15 38 39 16 18 40 41 42 19 20 22 44 45 24 46 47 49 50 51 26 27 48 52 53 54 29 30 31 56 32 57 58 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 11 12 13 17 33 1 1 25 10 27 26 48 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 -2.3649 -0.3661 -1.6245 2.7241 0.0348 4.6495 2.1798 3.2113 -0.0631 3.834 -6.0846 -5.565 -5.002 -4.3474 -3.3501 -3.6724 -7.3548 -1.9949 -1.3454 -1.3458 0.5558 2.0008 0.3534 1.379 4.7585 4.0608 5.868 3.1272 2.2332 1.4031 0.8014 1.3063 -6.3347 -6.3555 -5.2886 -5.3008 -4.9113 -3.8976 -4.6798 -8.1416 -7.7335 -7.1714 0.5206 2.0378 2.4105 0.8539 -0.3472 5.1875 1.9527 0.8911 2.0702 6.3914 6.6033 5.469 3.6598 1.247 0.0881 1.1526 -1.9605 -0.0562 1.8278 -1.7329 -3.4042 -2.7242 2.4286 1.3487 -1.6471 0.5688 -0.2867 1.0954 -1.0545 0.9676 -0.0187 -0.9456 -0.1418 -0.1609 -1.1782 0.6412 -2.7039 -2.9194 0.6349 -0.3029 -0.4353 -1.7548 -0.6398 1.389 2.3922 3.346 4.0111 3.4164 -0.8665 1.6501 1.6868 -2.1048 -0.6381 1.9592 0.6393 0.3583 -1.1234 0.4465 -1.1623 -3.1711 -3.7469 1.5079 0.965 -0.0894 0.1956 -1.1868 -0.6612 0.3007 -1.3686 -1.0121 0.6455 3.5402 4.8219 3.5718 1.0853 -2.3811 -1.9739 0.4308 1.4346 -0.3402 2.005 -1.2106 -0.1423 0.883 0.5738 0.1211 1.3662 -0.8084 -0.2867 0.6858 1.4089 -0.7118 -0.0464 -1.7188 0.5718 0.1772 -3.4078 -4.008 0.4225 0.1277 1.4422 0.014 0.6475 0.1054 1.2002 2.3332 -0.3256 -0.3983 1.0043 1.4682 2.3777 -0.9216 -1.8009 0.8346 1.7125 2.3144 -0.82 -0.8887 0.7669 -2.9755 -4.1825 -0.5255 -4.7941 -4.4317 -3.2377 1.6453 1.0848 2.3927 1.8814 -0.9462 1.1676 3.391 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0317EE6500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.8555 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.805 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18189343531698063452 11646440 116 18341888568149765258 12128747 34 18335978654459262101 12156800 1 17480620086221543236 12403259 327 18341055228050202172 12633257 1 18341613771314384332 12925494 130 18338510821533484193 13402501 40 18261107465541215114 14279260 333 17981878654739870086 151778 21 18192149519346984896 15721738 202 17895489059128300884 17974551 9 18194962078674852648 21033648 29 18041261228507460285 21860390 5 18131358530974970086 22122407 14 18059588979478074337 23559900 14 17821451245033804855 3524813 1 18113890529747189462 469060 322 17315366812955763430 57527306 92 17846492621712650402 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.35 12.31 4.07 2.64 12.9 1.97 3.25 -2.36 -6.13 -4.21 -2.46 -0.9 0.84 1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1274.104 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.3 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 2 93 76 65 45 99 81 27 80 37 6 70 53 75 44 78 64 51 4 69 42 54 91 22 94 57 35 26 66 28 88 74 41 92 68 17 61 33 5 49 85 32 21 15 97 24 52 90 30 72 20 82 18 50 73 79 47 84 3 67 29 48 55 11 63 38 56 46 96 77 13 34 12 14 31 39 86 9 16 10 60 59 83 19 71 89 87 36 23 1 58 43 25 40 95 7 62 8 98 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 -0.73 13 0.18 14 0.18 15 -0.18 16 -0.14 18 -0.09 19 0.1 2 -0.43 20 0.81 21 0.57 22 0.34 23 0.28 25 0.36 26 0.66 28 0.71 29 0.05 3 -0.57 30 -0.15 31 -0.15 32 -0.01 4 -0.43 43 0.37 5 -0.57 55 0.37 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.28 8 -0.57 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 1 15 16 18 19 rings 5 7 29 30 31 32 rings 6 11 12 13 14 15 16 rings 32 2 2 0 0 0 0 0 1 14